(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one

C22H17NO3S — CID 101480588

IUPAC(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
SMILESO=C1C[C@H](c2ccccc2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12
InChIInChI=1S/C22H17NO3S/c24-21-15-19(16-9-3-1-4-10-16)22(17-11-5-2-6-12-17)18-13-7-8-14-20(18)27(25,26)23(21)22/h1-14,19H,15H2/t19-,22-/m1/s1
InChIKeyXOHVVFWUWDYYET-DENIHFKCSA-N
MW375.45 g/mol
LogP3.65
Rot. Bonds2

About (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one

(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one (PubChem CID 101480588) has the molecular formula C22H17NO3S and a molecular weight of 375.45 g/mol. Its IUPAC name is (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one.

Molecular Properties

Compound Name(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
PubChem CID101480588
Molecular FormulaC22H17NO3S
Molecular Weight375.45 g/mol
Exact Mass375.09
IUPAC Name(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one
SMILESO=C1C[C@H](c2ccccc2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12
InChIInChI=1S/C22H17NO3S/c24-21-15-19(16-9-3-1-4-10-16)22(17-11-5-2-6-12-17)18-13-7-8-14-20(18)27(25,26)23(21)22/h1-14,19H,15H2/t19-,22-/m1/s1
InChIKeyXOHVVFWUWDYYET-DENIHFKCSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The IUPAC name of (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one (CID 101480588) is (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one.
What is the SMILES notation for (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The canonical SMILES for (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one is O=C1C[C@H](c2ccccc2)[C@@]2(c3ccccc3)c3ccccc3S(=O)(=O)N12.
What is the InChIKey of (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
The InChIKey is XOHVVFWUWDYYET-DENIHFKCSA-N. The full InChI is InChI=1S/C22H17NO3S/c24-21-15-19(16-9-3-1-4-10-16)22(17-11-5-2-6-12-17)18-13-7-8-14-20(18)27(25,26)23(21)22/h1-14,19H,15H2/t19-,22-/m1/s1.
What are the key properties of (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one?
(1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one has a molecular weight of 375.45 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9bR)-5,5-dioxo-1,9b-diphenyl-1,2-dihydropyrrolo[1,2-b][1,2]benzothiazol-3-one is sourced from PubChem (CID 101480588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).